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2016 | 129 | 1 | 64-68
Article title

The Structural and Electronic Properties of BaO under Epitaxial Strains: First-Principles Calculations

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EN
Abstracts
EN
The structural and electronic properties of alkaline-earth oxide BaO under epitaxial strains are investigated using a first principles density functional theory. The electronic structure is particularly sensitive to the compressive or tensile strain, e.g., the splitting of energy band, the increase of the total density of state, and the shift of the partial density of states. Especially, the trends in the variation of the optical band gap are predicted by two different exchange-correlation potential schemes. Our results indicate that the optical band gaps undergo a decrease for both compressive and tensile strains.
Keywords
EN
Year
Volume
129
Issue
1
Pages
64-68
Physical description
Dates
published
2016-01
received
2015-03-05
(unknown)
2015-10-10
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv129n113kz
Identifiers
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